N-[(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 359035
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C(C)C)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H32N6O/c1-19(2)22-8-5-21(6-9-22)18-30-13-11-23-28-29-24(31(23)15-14-30)17-27-25(32)10-7-20-4-3-12-26-16-20/h3-6,8-9,12,16,19H,7,10-11,13-15,17-18H2,1-2H3,(H,27,32)
• InChIKey: IHTGTMUAANJWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({7-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-{[7-(4-isopropylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.282676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36773062
• LogD (pH = 7.4): 1.4925683
• Log P: 2.246551
• 摩尔折射率: 127.9394 cm^3
• 极化性: 48.415028 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7